tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate

C28H43F3N3O6S+ — CID 91397691

IUPACtert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate
SMILESCN1CCCCCC(NC(=O)C2CCC(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)C[N+]2(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H42F3N3O6S/c1-27(2,3)39-26(36)34(5)19-22(40-41(37,38)23-13-10-20(11-14-23)28(29,30)31)12-15-24(34)25(35)32-21-9-7-6-8-17-33(4)18-16-21/h10-11,13-14,21-22,24H,6-9,12,15-19H2,1-5H3/p+1
InChIKeyGRARAPXLXZEITH-UHFFFAOYSA-O
MW606.73 g/mol
LogP4.70
Rot. Bonds5

About tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate

tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate (PubChem CID 91397691) has the molecular formula C28H43F3N3O6S+ and a molecular weight of 606.73 g/mol. Its IUPAC name is tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate
PubChem CID91397691
Molecular FormulaC28H43F3N3O6S+
Molecular Weight606.73 g/mol
Exact Mass606.28
IUPAC Nametert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate
SMILESCN1CCCCCC(NC(=O)C2CCC(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)C[N+]2(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H42F3N3O6S/c1-27(2,3)39-26(36)34(5)19-22(40-41(37,38)23-13-10-20(11-14-23)28(29,30)31)12-15-24(34)25(35)32-21-9-7-6-8-17-33(4)18-16-21/h10-11,13-14,21-22,24H,6-9,12,15-19H2,1-5H3/p+1
InChIKeyGRARAPXLXZEITH-UHFFFAOYSA-O
XLogP4.70
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.73
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexane-1-carboxylate
CID 88563350
tert-butyl (2R)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylate
CID 90891523
ditert-butyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylate
CID 86662709
[(1R,3S)-3-acetylcyclopentyl] 4-(trifluoromethyl)benzenesulfonate
CID 118119369
(2S,5S)-2-[(1-phenylmethoxycarbonylpiperidin-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1-carboxylic acid
CID 87578058
N-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide
CID 108559574
1-cyclohexyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 25069817
(3S)-3-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolidine-1-carboxylic acid
CID 87429333
(3S)-N-cyclohexyl-1-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 58585895
N-cyclopentyl-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 26017391
ethyl 2-[4-[4-(trifluoromethyl)phenyl]sulfonyloxycyclohexyl]acetate
CID 86762206
(2S,5S)-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidine-1,2-dicarboxylic acid
CID 87450011

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate (CID 91397691) is tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate is CN1CCCCCC(NC(=O)C2CCC(OS(=O)(=O)c3ccc(C(F)(F)F)cc3)C[N+]2(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate?
The InChIKey is GRARAPXLXZEITH-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H42F3N3O6S/c1-27(2,3)39-26(36)34(5)19-22(40-41(37,38)23-13-10-20(11-14-23)28(29,30)31)12-15-24(34)25(35)32-21-9-7-6-8-17-33(4)18-16-21/h10-11,13-14,21-22,24H,6-9,12,15-19H2,1-5H3/p+1.
What are the key properties of tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate?
tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate has a molecular weight of 606.73 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-2-[(1-methylazonan-4-yl)carbamoyl]-5-[4-(trifluoromethyl)phenyl]sulfonyloxypiperidin-1-ium-1-carboxylate is sourced from PubChem (CID 91397691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).